# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c2b51fb-83f7-4194-9642-3b138ab8c346/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Li5TaO5 / C2/m (12) / materials id 755013](https://mdr.nims.go.jp/datasets/3d67865c-cb5c-4bd0-9527-cbdb19ffbfe2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.842933100000000, 0.842933100000000, 0.681215090000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.853421350000000, 0.853421350000000, 0.173742430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.103268593403343, -0.250281443360169, 0.034882396329867 ] # a* - [ 0.103268593403343, 0.250281443360169, 0.034882396329867 ] # b* - [ -0.000217913878153, 0.000000000000000, 0.182390785087280 ] # c*unit_cell: lattice: - [ 9.679579810000000, 0.000000000000000, 0.011564810000000 ] # a - [ 0.000000000000000, 3.995501970000000, 0.000000000000000 ] # b - [ -1.851228060000000, 0.000000000000000, 5.480521350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.787595150000000, 0.500000000000000, 0.654704050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.808693720000000, 0.500000000000000, 0.139458180000000 ] mass: 6.941000 reduced_to: 2 - 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symbol: Li # 6 coordinates: [ 0.787595150000000, 0.833333333333333, 0.827352025000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.808693720000000, 0.166666666666667, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.808693720000000, 0.500000000000000, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.808693720000000, 0.833333333333333, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.808693720000000, 0.166666666666667, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.808693720000000, 0.500000000000000, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.808693720000000, 0.833333333333333, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.691306280000000, 0.000000000000000, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.691306280000000, 0.333333333333333, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.691306280000000, 0.666666666666667, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.691306280000000, 0.000000000000000, 0.930270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.691306280000000, 0.333333333333333, 0.930270910000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: Li # 33 coordinates: [ 0.287595150000000, 0.666666666666667, 0.327352025000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.287595150000000, 0.000000000000000, 0.827352025000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.287595150000000, 0.333333333333333, 0.827352025000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.287595150000000, 0.666666666666667, 0.827352025000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.308693720000000, 0.000000000000000, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 38 coordinates: [ 0.308693720000000, 0.333333333333333, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 39 coordinates: [ 0.308693720000000, 0.666666666666667, 0.069729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.308693720000000, 0.000000000000000, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 41 coordinates: [ 0.308693720000000, 0.333333333333333, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 42 coordinates: [ 0.308693720000000, 0.666666666666667, 0.569729090000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.191306280000000, 0.166666666666667, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 50 coordinates: [ 0.191306280000000, 0.500000000000000, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 51 coordinates: [ 0.191306280000000, 0.833333333333333, 0.430270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 52 coordinates: [ 0.191306280000000, 0.166666666666667, 0.930270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 53 coordinates: [ 0.191306280000000, 0.500000000000000, 0.930270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 54 coordinates: [ 0.191306280000000, 0.833333333333333, 0.930270910000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 55 coordinates: [ 0.212404850000000, 0.166666666666667, 0.172647975000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 56 coordinates: [ 0.212404850000000, 0.500000000000000, 0.172647975000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 57 coordinates: [ 0.212404850000000, 0.833333333333333, 0.172647975000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.212404850000000, 0.166666666666667, 0.672647975000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.212404850000000, 0.500000000000000, 0.672647975000000 ] mass: 6.941000 reduced_to: 25 - 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symbol: O # 105 coordinates: [ 0.146578650000000, 0.666666666666667, 0.413128785000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.146578650000000, 0.000000000000000, 0.913128785000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.146578650000000, 0.333333333333333, 0.913128785000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.146578650000000, 0.666666666666667, 0.913128785000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.157066900000000, 0.000000000000000, 0.159392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 110 coordinates: [ 0.157066900000000, 0.333333333333333, 0.159392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 111 coordinates: [ 0.157066900000000, 0.666666666666667, 0.159392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 112 coordinates: [ 0.157066900000000, 0.000000000000000, 0.659392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 113 coordinates: [ 0.157066900000000, 0.333333333333333, 0.659392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 114 coordinates: [ 0.157066900000000, 0.666666666666667, 0.659392455000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 121 coordinates: [ 0.342933100000000, 0.166666666666667, 0.340607545000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 122 coordinates: [ 0.342933100000000, 0.500000000000000, 0.340607545000000 ] mass: 15.999400 reduced_to: 91 - 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